ChemSpider 2D Image | (1S,13S)-2-(3-Methylbutanoyl)-6-(3-pyridinylacetyl)-14-(3-thienylcarbonyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one | C29H39N5O4S

(1S,13S)-2-(3-Methylbutanoyl)-6-(3-pyridinylacetyl)-14-(3-thienylcarbonyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one

  • Molecular FormulaC29H39N5O4S
  • Average mass553.716 Da
  • Monoisotopic mass553.272278 Da
  • ChemSpider ID71343419

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,13S)-2-(3-Methylbutanoyl)-6-(3-pyridinylacetyl)-14-(3-thienylcarbonyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-on [German] [ACD/IUPAC Name]
(1S,13S)-2-(3-Methylbutanoyl)-6-(3-pyridinylacetyl)-14-(3-thienylcarbonyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one [ACD/IUPAC Name]
(1S,13S)-2-(3-Méthylbutanoyl)-6-[2-(3-pyridinyl)acétyl]-14-(3-thiénylcarbonyl)-2,6,11,14-tétraazabicyclo[11.2.1]hexadécan-12-one [French] [ACD/IUPAC Name]
2,6,11,14-Tetraazabicyclo[11.2.1]hexadecan-12-one, 2-(3-methyl-1-oxobutyl)-6-[2-(3-pyridinyl)acetyl]-14-(3-thienylcarbonyl)-, (1S,13S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 834.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 458.4±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 150.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 10.90
ACD/KOC (pH 5.5): 179.26
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.96
ACD/KOC (pH 7.4): 229.41
Polar Surface Area: 131 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 463.4±3.0 cm3

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